AUTOSURF is a powerful software designed to robustly compute electronic energies and incorporate them into a global potential energy surface (PES). The code completely automates all of the steps and procedures that go into fitting various classes of PESs, being well-suited for treating systems with highly-anisotropic interactions.
gaussian
molecular-dynamics-simulation
physical-chemistry
pes
chemical-physics
potential-energy-surfaces
van-der-waals-systems
molpro
autosurf-pes
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Updated
May 21, 2023 - Fortran